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ASINEX-ZINC01355561

MMsINC code: MMs00244102

Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncc(n1CCC)-c1ccc(F)cc1
InChI:   InChI=1/C22H25FN4OS/c1-4-13-27-20(16-5-7-17(23)8-6-16)14-24-22(27)29-15-21(28)25-18-9-11-19(12-10-18)26(2)3/h5-12,14H,4,13,15H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.64923  SlogP: 5.1624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102867  Sterimol/B1: 2.16835  Sterimol/B2: 2.83716  Sterimol/B3: 3.17416
  Sterimol/B4: 8.25871  Sterimol/L: 23.0702 
 
 Surface and Volume Properties
  Accessible surface: 711.304  Positive charged surface: 478.684  Negative charged surface: 232.62  Volume: 396.125
  Hydrophobic surface: 600.72  Hydrophilic surface: 110.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.